N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide

C35H40N6O2 — CID 68788676

IUPACN-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide
SMILESNC(N)=NCCC[C@@H]1N[C@@H](CNC(=O)Cc2ccc3ccccc3c2)CCN(C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C35H40N6O2/c36-35(37)38-20-9-16-31-34(43)41(33(27-11-3-1-4-12-27)28-13-5-2-6-14-28)21-19-30(40-31)24-39-32(42)23-25-17-18-26-10-7-8-15-29(26)22-25/h1-8,10-15,17-18,22,30-31,33,40H,9,16,19-21,23-24H2,(H,39,42)(H4,36,37,38)/t30-,31+/m1/s1
InChIKeyWOWCOUNGGXTIJG-JSOSNVBQSA-N
MW576.75 g/mol
LogP3.90
Rot. Bonds11

About N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide

N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide (PubChem CID 68788676) has the molecular formula C35H40N6O2 and a molecular weight of 576.75 g/mol. Its IUPAC name is N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide.

Molecular Properties

Compound NameN-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide
PubChem CID68788676
Molecular FormulaC35H40N6O2
Molecular Weight576.75 g/mol
Exact Mass576.32
IUPAC NameN-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide
SMILESNC(N)=NCCC[C@@H]1N[C@@H](CNC(=O)Cc2ccc3ccccc3c2)CCN(C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C35H40N6O2/c36-35(37)38-20-9-16-31-34(43)41(33(27-11-3-1-4-12-27)28-13-5-2-6-14-28)21-19-30(40-31)24-39-32(42)23-25-17-18-26-10-7-8-15-29(26)22-25/h1-8,10-15,17-18,22,30-31,33,40H,9,16,19-21,23-24H2,(H,39,42)(H4,36,37,38)/t30-,31+/m1/s1
InChIKeyWOWCOUNGGXTIJG-JSOSNVBQSA-N
XLogP3.90
TPSA125.84 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.75
LogP ≤ 53.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide?
The IUPAC name of N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide (CID 68788676) is N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide.
What is the SMILES notation for N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide?
The canonical SMILES for N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide is NC(N)=NCCC[C@@H]1N[C@@H](CNC(=O)Cc2ccc3ccccc3c2)CCN(C(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide?
The InChIKey is WOWCOUNGGXTIJG-JSOSNVBQSA-N. The full InChI is InChI=1S/C35H40N6O2/c36-35(37)38-20-9-16-31-34(43)41(33(27-11-3-1-4-12-27)28-13-5-2-6-14-28)21-19-30(40-31)24-39-32(42)23-25-17-18-26-10-7-8-15-29(26)22-25/h1-8,10-15,17-18,22,30-31,33,40H,9,16,19-21,23-24H2,(H,39,42)(H4,36,37,38)/t30-,31+/m1/s1.
What are the key properties of N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide?
N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide has a molecular weight of 576.75 g/mol, XLogP of 3.90, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S,5R)-1-benzhydryl-3-[3-(diaminomethylideneamino)propyl]-2-oxo-1,4-diazepan-5-yl]methyl]-2-naphthalen-2-ylacetamide is sourced from PubChem (CID 68788676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).